USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 21 MET CE :methyl -176:sc= 0 (180deg=0) USER MOD Set 1.2: A 37 SER OG : rot 180:sc= 0.121 USER MOD Single : A 8 ASN : amide:sc= -0.712 K(o=-0.71,f=-4.3!) USER MOD Single : A 23 GLN : amide:sc= -0.381 K(o=-0.38,f=-2) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -142:sc= 2.37 (180deg=0.0603) USER MOD ----------------------------------------------------------------- ATOM 57 N CYS A 5 1.626 5.437 3.582 1.00 0.40 N ATOM 58 CA CYS A 5 1.998 4.097 4.113 1.00 0.35 C ATOM 59 C CYS A 5 2.774 4.248 5.420 1.00 0.33 C ATOM 60 O CYS A 5 3.737 3.550 5.665 1.00 0.39 O ATOM 61 CB CYS A 5 2.859 3.364 3.086 1.00 0.42 C ATOM 62 SG CYS A 5 1.833 2.911 1.670 1.00 0.40 S ATOM 0 HA CYS A 5 1.091 3.524 4.304 1.00 0.35 H new ATOM 0 HB2 CYS A 5 3.684 4.000 2.765 1.00 0.42 H new ATOM 0 HB3 CYS A 5 3.299 2.472 3.532 1.00 0.42 H new ATOM 67 N GLY A 6 2.358 5.145 6.270 1.00 0.38 N ATOM 68 CA GLY A 6 3.070 5.327 7.565 1.00 0.45 C ATOM 69 C GLY A 6 2.633 4.243 8.556 1.00 0.50 C ATOM 70 O GLY A 6 3.167 4.139 9.640 1.00 0.64 O ATOM 0 H GLY A 6 1.557 5.759 6.124 1.00 0.38 H new ATOM 0 HA2 GLY A 6 4.147 5.276 7.408 1.00 0.45 H new ATOM 0 HA3 GLY A 6 2.854 6.314 7.973 1.00 0.45 H new ATOM 74 N ARG A 7 1.665 3.435 8.201 1.00 0.54 N ATOM 75 CA ARG A 7 1.208 2.370 9.134 1.00 0.63 C ATOM 76 C ARG A 7 2.343 1.375 9.369 1.00 0.58 C ATOM 77 O ARG A 7 2.792 1.185 10.481 1.00 0.71 O ATOM 78 CB ARG A 7 0.007 1.637 8.527 1.00 0.70 C ATOM 79 CG ARG A 7 -1.261 2.467 8.743 1.00 0.80 C ATOM 80 CD ARG A 7 -2.039 2.579 7.428 1.00 0.77 C ATOM 81 NE ARG A 7 -1.161 3.149 6.366 1.00 0.61 N ATOM 82 CZ ARG A 7 -1.214 4.429 6.094 1.00 0.56 C ATOM 83 NH1 ARG A 7 -0.907 5.306 7.016 1.00 0.60 N ATOM 84 NH2 ARG A 7 -1.578 4.832 4.901 1.00 0.64 N ATOM 0 H ARG A 7 1.175 3.470 7.307 1.00 0.54 H new ATOM 0 HA ARG A 7 0.917 2.822 10.083 1.00 0.63 H new ATOM 0 HB2 ARG A 7 0.169 1.472 7.462 1.00 0.70 H new ATOM 0 HB3 ARG A 7 -0.105 0.656 8.989 1.00 0.70 H new ATOM 0 HG2 ARG A 7 -1.885 2.003 9.507 1.00 0.80 H new ATOM 0 HG3 ARG A 7 -0.999 3.461 9.107 1.00 0.80 H new ATOM 0 HD2 ARG A 7 -2.401 1.597 7.125 1.00 0.77 H new ATOM 0 HD3 ARG A 7 -2.915 3.212 7.566 1.00 0.77 H new ATOM 0 HE ARG A 7 -0.521 2.543 5.853 1.00 0.61 H new ATOM 0 HH11 ARG A 7 -0.627 4.992 7.945 1.00 0.60 H new ATOM 0 HH12 ARG A 7 -0.948 6.303 6.805 1.00 0.60 H new ATOM 0 HH21 ARG A 7 -1.820 4.149 4.184 1.00 0.64 H new ATOM 0 HH22 ARG A 7 -1.619 5.829 4.690 1.00 0.64 H new ATOM 98 N ASN A 8 2.809 0.732 8.334 1.00 0.50 N ATOM 99 CA ASN A 8 3.911 -0.252 8.512 1.00 0.51 C ATOM 100 C ASN A 8 5.128 0.167 7.686 1.00 0.46 C ATOM 101 O ASN A 8 6.048 -0.601 7.500 1.00 0.54 O ATOM 102 CB ASN A 8 3.440 -1.632 8.052 1.00 0.57 C ATOM 103 CG ASN A 8 2.151 -2.002 8.788 1.00 0.79 C ATOM 104 OD1 ASN A 8 1.101 -2.101 8.183 1.00 1.36 O ATOM 105 ND2 ASN A 8 2.183 -2.207 10.075 1.00 1.05 N ATOM 0 H ASN A 8 2.475 0.845 7.377 1.00 0.50 H new ATOM 0 HA ASN A 8 4.188 -0.288 9.566 1.00 0.51 H new ATOM 0 HB2 ASN A 8 3.269 -1.630 6.976 1.00 0.57 H new ATOM 0 HB3 ASN A 8 4.211 -2.376 8.250 1.00 0.57 H new ATOM 0 HD21 ASN A 8 1.327 -2.450 10.574 1.00 1.05 H new ATOM 0 HD22 ASN A 8 3.064 -2.124 10.583 1.00 1.05 H new ATOM 112 N GLY A 9 5.152 1.376 7.191 1.00 0.43 N ATOM 113 CA GLY A 9 6.322 1.823 6.386 1.00 0.42 C ATOM 114 C GLY A 9 6.401 1.005 5.096 1.00 0.37 C ATOM 115 O GLY A 9 7.286 0.193 4.917 1.00 0.52 O ATOM 0 H GLY A 9 4.414 2.070 7.310 1.00 0.43 H new ATOM 0 HA2 GLY A 9 6.230 2.883 6.151 1.00 0.42 H new ATOM 0 HA3 GLY A 9 7.240 1.702 6.962 1.00 0.42 H new ATOM 119 N GLY A 10 5.485 1.219 4.195 1.00 0.31 N ATOM 120 CA GLY A 10 5.508 0.462 2.911 1.00 0.33 C ATOM 121 C GLY A 10 5.458 1.451 1.748 1.00 0.30 C ATOM 122 O GLY A 10 5.814 2.603 1.894 1.00 0.35 O ATOM 0 H GLY A 10 4.720 1.886 4.291 1.00 0.31 H new ATOM 0 HA2 GLY A 10 6.410 -0.146 2.849 1.00 0.33 H new ATOM 0 HA3 GLY A 10 4.659 -0.220 2.861 1.00 0.33 H new ATOM 126 N VAL A 11 5.012 1.021 0.600 1.00 0.33 N ATOM 127 CA VAL A 11 4.941 1.954 -0.560 1.00 0.33 C ATOM 128 C VAL A 11 3.493 2.063 -1.037 1.00 0.29 C ATOM 129 O VAL A 11 2.732 1.118 -0.959 1.00 0.33 O ATOM 130 CB VAL A 11 5.823 1.439 -1.703 1.00 0.42 C ATOM 131 CG1 VAL A 11 7.103 2.273 -1.768 1.00 0.98 C ATOM 132 CG2 VAL A 11 6.185 -0.027 -1.460 1.00 0.92 C ATOM 0 H VAL A 11 4.695 0.069 0.415 1.00 0.33 H new ATOM 0 HA VAL A 11 5.299 2.936 -0.252 1.00 0.33 H new ATOM 0 HB VAL A 11 5.279 1.523 -2.644 1.00 0.42 H new ATOM 0 HG11 VAL A 11 7.733 1.910 -2.580 1.00 0.98 H new ATOM 0 HG12 VAL A 11 6.848 3.318 -1.946 1.00 0.98 H new ATOM 0 HG13 VAL A 11 7.642 2.187 -0.824 1.00 0.98 H new ATOM 0 HG21 VAL A 11 6.812 -0.387 -2.276 1.00 0.92 H new ATOM 0 HG22 VAL A 11 6.727 -0.117 -0.519 1.00 0.92 H new ATOM 0 HG23 VAL A 11 5.274 -0.624 -1.412 1.00 0.92 H new ATOM 142 N CYS A 12 3.109 3.210 -1.527 1.00 0.32 N ATOM 143 CA CYS A 12 1.712 3.388 -2.009 1.00 0.33 C ATOM 144 C CYS A 12 1.606 2.887 -3.448 1.00 0.32 C ATOM 145 O CYS A 12 1.783 3.634 -4.390 1.00 0.45 O ATOM 146 CB CYS A 12 1.342 4.872 -1.964 1.00 0.42 C ATOM 147 SG CYS A 12 1.105 5.390 -0.245 1.00 0.49 S ATOM 0 H CYS A 12 3.705 4.033 -1.614 1.00 0.32 H new ATOM 0 HA CYS A 12 1.033 2.822 -1.371 1.00 0.33 H new ATOM 0 HB2 CYS A 12 2.129 5.467 -2.428 1.00 0.42 H new ATOM 0 HB3 CYS A 12 0.431 5.047 -2.536 1.00 0.42 H new ATOM 152 N ILE A 13 1.316 1.629 -3.631 1.00 0.28 N ATOM 153 CA ILE A 13 1.198 1.084 -5.008 1.00 0.30 C ATOM 154 C ILE A 13 -0.277 1.043 -5.411 1.00 0.30 C ATOM 155 O ILE A 13 -1.105 0.541 -4.676 1.00 0.31 O ATOM 156 CB ILE A 13 1.774 -0.332 -5.037 1.00 0.33 C ATOM 157 CG1 ILE A 13 3.101 -0.355 -4.276 1.00 0.50 C ATOM 158 CG2 ILE A 13 2.012 -0.763 -6.485 1.00 0.44 C ATOM 159 CD1 ILE A 13 3.791 -1.700 -4.499 1.00 0.52 C ATOM 0 H ILE A 13 1.156 0.955 -2.883 1.00 0.28 H new ATOM 0 HA ILE A 13 1.747 1.717 -5.705 1.00 0.30 H new ATOM 0 HB ILE A 13 1.069 -1.018 -4.568 1.00 0.33 H new ATOM 0 HG12 ILE A 13 3.743 0.457 -4.618 1.00 0.50 H new ATOM 0 HG13 ILE A 13 2.926 -0.196 -3.212 1.00 0.50 H new ATOM 0 HG21 ILE A 13 2.423 -1.773 -6.501 1.00 0.44 H new ATOM 0 HG22 ILE A 13 1.068 -0.746 -7.029 1.00 0.44 H new ATOM 0 HG23 ILE A 13 2.716 -0.078 -6.958 1.00 0.44 H new ATOM 0 HD11 ILE A 13 4.737 -1.718 -3.957 1.00 0.52 H new ATOM 0 HD12 ILE A 13 3.149 -2.503 -4.136 1.00 0.52 H new ATOM 0 HD13 ILE A 13 3.980 -1.840 -5.563 1.00 0.52 H new ATOM 171 N PRO A 14 -0.562 1.574 -6.570 1.00 0.37 N ATOM 172 CA PRO A 14 -1.930 1.612 -7.105 1.00 0.42 C ATOM 173 C PRO A 14 -2.312 0.243 -7.663 1.00 0.37 C ATOM 174 O PRO A 14 -1.521 -0.678 -7.660 1.00 0.43 O ATOM 175 CB PRO A 14 -1.854 2.658 -8.221 1.00 0.56 C ATOM 176 CG PRO A 14 -0.366 2.742 -8.635 1.00 0.60 C ATOM 177 CD PRO A 14 0.452 2.184 -7.453 1.00 0.48 C ATOM 0 HA PRO A 14 -2.681 1.858 -6.354 1.00 0.42 H new ATOM 0 HB2 PRO A 14 -2.478 2.370 -9.067 1.00 0.56 H new ATOM 0 HB3 PRO A 14 -2.216 3.625 -7.873 1.00 0.56 H new ATOM 0 HG2 PRO A 14 -0.182 2.164 -9.541 1.00 0.60 H new ATOM 0 HG3 PRO A 14 -0.081 3.772 -8.851 1.00 0.60 H new ATOM 0 HD2 PRO A 14 1.184 1.449 -7.787 1.00 0.48 H new ATOM 0 HD3 PRO A 14 1.003 2.973 -6.942 1.00 0.48 H new ATOM 185 N ILE A 15 -3.519 0.109 -8.140 1.00 0.38 N ATOM 186 CA ILE A 15 -3.973 -1.195 -8.699 1.00 0.43 C ATOM 187 C ILE A 15 -3.884 -2.277 -7.612 1.00 0.36 C ATOM 188 O ILE A 15 -4.761 -2.385 -6.778 1.00 0.38 O ATOM 189 CB ILE A 15 -3.118 -1.566 -9.916 1.00 0.54 C ATOM 190 CG1 ILE A 15 -3.091 -0.389 -10.895 1.00 0.66 C ATOM 191 CG2 ILE A 15 -3.726 -2.783 -10.614 1.00 0.65 C ATOM 192 CD1 ILE A 15 -4.484 -0.198 -11.494 1.00 0.83 C ATOM 0 H ILE A 15 -4.216 0.854 -8.166 1.00 0.38 H new ATOM 0 HA ILE A 15 -5.010 -1.115 -9.025 1.00 0.43 H new ATOM 0 HB ILE A 15 -2.104 -1.798 -9.590 1.00 0.54 H new ATOM 0 HG12 ILE A 15 -2.776 0.519 -10.381 1.00 0.66 H new ATOM 0 HG13 ILE A 15 -2.365 -0.576 -11.686 1.00 0.66 H new ATOM 0 HG21 ILE A 15 -3.118 -3.047 -11.480 1.00 0.65 H new ATOM 0 HG22 ILE A 15 -3.755 -3.623 -9.921 1.00 0.65 H new ATOM 0 HG23 ILE A 15 -4.739 -2.547 -10.940 1.00 0.65 H new ATOM 0 HD11 ILE A 15 -4.468 0.639 -12.192 1.00 0.83 H new ATOM 0 HD12 ILE A 15 -4.781 -1.104 -12.022 1.00 0.83 H new ATOM 0 HD13 ILE A 15 -5.198 0.008 -10.696 1.00 0.83 H new ATOM 204 N ARG A 16 -2.844 -3.072 -7.591 1.00 0.37 N ATOM 205 CA ARG A 16 -2.739 -4.122 -6.538 1.00 0.37 C ATOM 206 C ARG A 16 -1.267 -4.367 -6.212 1.00 0.36 C ATOM 207 O ARG A 16 -0.387 -4.035 -6.981 1.00 0.52 O ATOM 208 CB ARG A 16 -3.377 -5.423 -7.033 1.00 0.46 C ATOM 209 CG ARG A 16 -3.013 -5.646 -8.503 1.00 0.54 C ATOM 210 CD ARG A 16 -2.629 -7.114 -8.732 1.00 0.79 C ATOM 211 NE ARG A 16 -1.305 -7.393 -8.107 1.00 1.12 N ATOM 212 CZ ARG A 16 -0.270 -7.675 -8.861 1.00 1.92 C ATOM 213 NH1 ARG A 16 -0.065 -8.908 -9.262 1.00 2.60 N ATOM 214 NH2 ARG A 16 0.558 -6.720 -9.208 1.00 2.57 N ATOM 0 H ARG A 16 -2.069 -3.039 -8.253 1.00 0.37 H new ATOM 0 HA ARG A 16 -3.262 -3.787 -5.642 1.00 0.37 H new ATOM 0 HB2 ARG A 16 -3.030 -6.262 -6.430 1.00 0.46 H new ATOM 0 HB3 ARG A 16 -4.460 -5.375 -6.919 1.00 0.46 H new ATOM 0 HG2 ARG A 16 -3.856 -5.379 -9.140 1.00 0.54 H new ATOM 0 HG3 ARG A 16 -2.184 -4.997 -8.783 1.00 0.54 H new ATOM 0 HD2 ARG A 16 -3.388 -7.769 -8.305 1.00 0.79 H new ATOM 0 HD3 ARG A 16 -2.589 -7.327 -9.800 1.00 0.79 H new ATOM 0 HE ARG A 16 -1.204 -7.365 -7.092 1.00 1.12 H new ATOM 0 HH11 ARG A 16 -0.711 -9.648 -8.987 1.00 2.60 H new ATOM 0 HH12 ARG A 16 0.740 -9.126 -9.849 1.00 2.60 H new ATOM 0 HH21 ARG A 16 0.395 -5.764 -8.892 1.00 2.57 H new ATOM 0 HH22 ARG A 16 1.365 -6.933 -9.794 1.00 2.57 H new ATOM 228 N CYS A 17 -0.996 -4.943 -5.075 1.00 0.34 N ATOM 229 CA CYS A 17 0.418 -5.207 -4.689 1.00 0.35 C ATOM 230 C CYS A 17 0.983 -6.341 -5.547 1.00 0.40 C ATOM 231 O CYS A 17 0.273 -7.258 -5.906 1.00 0.52 O ATOM 232 CB CYS A 17 0.475 -5.613 -3.215 1.00 0.40 C ATOM 233 SG CYS A 17 -0.338 -4.346 -2.209 1.00 0.37 S ATOM 0 H CYS A 17 -1.694 -5.243 -4.395 1.00 0.34 H new ATOM 0 HA CYS A 17 1.009 -4.304 -4.845 1.00 0.35 H new ATOM 0 HB2 CYS A 17 -0.016 -6.576 -3.073 1.00 0.40 H new ATOM 0 HB3 CYS A 17 1.511 -5.734 -2.900 1.00 0.40 H new ATOM 238 N PRO A 18 2.252 -6.241 -5.838 1.00 0.40 N ATOM 239 CA PRO A 18 2.965 -7.245 -6.644 1.00 0.48 C ATOM 240 C PRO A 18 3.303 -8.465 -5.784 1.00 0.41 C ATOM 241 O PRO A 18 2.776 -8.638 -4.702 1.00 0.40 O ATOM 242 CB PRO A 18 4.240 -6.518 -7.080 1.00 0.58 C ATOM 243 CG PRO A 18 4.459 -5.374 -6.060 1.00 0.54 C ATOM 244 CD PRO A 18 3.095 -5.114 -5.393 1.00 0.42 C ATOM 0 HA PRO A 18 2.382 -7.613 -7.488 1.00 0.48 H new ATOM 0 HB2 PRO A 18 5.091 -7.198 -7.090 1.00 0.58 H new ATOM 0 HB3 PRO A 18 4.136 -6.123 -8.091 1.00 0.58 H new ATOM 0 HG2 PRO A 18 5.206 -5.654 -5.318 1.00 0.54 H new ATOM 0 HG3 PRO A 18 4.825 -4.476 -6.557 1.00 0.54 H new ATOM 0 HD2 PRO A 18 3.182 -5.087 -4.307 1.00 0.42 H new ATOM 0 HD3 PRO A 18 2.676 -4.157 -5.703 1.00 0.42 H new ATOM 252 N VAL A 19 4.180 -9.308 -6.249 1.00 0.46 N ATOM 253 CA VAL A 19 4.547 -10.505 -5.449 1.00 0.48 C ATOM 254 C VAL A 19 6.062 -10.689 -5.469 1.00 0.50 C ATOM 255 O VAL A 19 6.693 -10.501 -6.490 1.00 0.55 O ATOM 256 CB VAL A 19 3.874 -11.748 -6.035 1.00 0.61 C ATOM 257 CG1 VAL A 19 2.463 -11.880 -5.461 1.00 0.77 C ATOM 258 CG2 VAL A 19 3.791 -11.625 -7.559 1.00 0.73 C ATOM 0 H VAL A 19 4.657 -9.220 -7.146 1.00 0.46 H new ATOM 0 HA VAL A 19 4.211 -10.365 -4.422 1.00 0.48 H new ATOM 0 HB VAL A 19 4.461 -12.629 -5.776 1.00 0.61 H new ATOM 0 HG11 VAL A 19 1.982 -12.765 -5.877 1.00 0.77 H new ATOM 0 HG12 VAL A 19 2.519 -11.974 -4.376 1.00 0.77 H new ATOM 0 HG13 VAL A 19 1.881 -10.995 -5.719 1.00 0.77 H new ATOM 0 HG21 VAL A 19 3.311 -12.513 -7.970 1.00 0.73 H new ATOM 0 HG22 VAL A 19 3.207 -10.743 -7.822 1.00 0.73 H new ATOM 0 HG23 VAL A 19 4.796 -11.532 -7.972 1.00 0.73 H new ATOM 268 N PRO A 20 6.598 -11.075 -4.341 1.00 0.53 N ATOM 269 CA PRO A 20 5.816 -11.298 -3.110 1.00 0.56 C ATOM 270 C PRO A 20 5.602 -9.975 -2.361 1.00 0.47 C ATOM 271 O PRO A 20 6.524 -9.428 -1.792 1.00 0.55 O ATOM 272 CB PRO A 20 6.716 -12.225 -2.288 1.00 0.72 C ATOM 273 CG PRO A 20 8.160 -12.013 -2.811 1.00 0.75 C ATOM 274 CD PRO A 20 8.039 -11.348 -4.196 1.00 0.63 C ATOM 0 HA PRO A 20 4.826 -11.711 -3.303 1.00 0.56 H new ATOM 0 HB2 PRO A 20 6.649 -11.989 -1.226 1.00 0.72 H new ATOM 0 HB3 PRO A 20 6.410 -13.265 -2.403 1.00 0.72 H new ATOM 0 HG2 PRO A 20 8.730 -11.383 -2.128 1.00 0.75 H new ATOM 0 HG3 PRO A 20 8.688 -12.964 -2.883 1.00 0.75 H new ATOM 0 HD2 PRO A 20 8.626 -10.431 -4.250 1.00 0.63 H new ATOM 0 HD3 PRO A 20 8.401 -12.005 -4.986 1.00 0.63 H new ATOM 282 N MET A 21 4.402 -9.457 -2.343 1.00 0.39 N ATOM 283 CA MET A 21 4.164 -8.182 -1.616 1.00 0.33 C ATOM 284 C MET A 21 2.719 -8.163 -1.119 1.00 0.36 C ATOM 285 O MET A 21 1.788 -8.219 -1.896 1.00 0.45 O ATOM 286 CB MET A 21 4.399 -6.998 -2.557 1.00 0.31 C ATOM 287 CG MET A 21 4.653 -5.736 -1.730 1.00 0.36 C ATOM 288 SD MET A 21 5.099 -4.367 -2.829 1.00 0.66 S ATOM 289 CE MET A 21 6.743 -4.053 -2.143 1.00 1.01 C ATOM 0 H MET A 21 3.583 -9.861 -2.798 1.00 0.39 H new ATOM 0 HA MET A 21 4.849 -8.104 -0.772 1.00 0.33 H new ATOM 0 HB2 MET A 21 5.251 -7.199 -3.206 1.00 0.31 H new ATOM 0 HB3 MET A 21 3.533 -6.855 -3.203 1.00 0.31 H new ATOM 0 HG2 MET A 21 3.762 -5.480 -1.157 1.00 0.36 H new ATOM 0 HG3 MET A 21 5.454 -5.915 -1.012 1.00 0.36 H new ATOM 0 HE1 MET A 21 7.182 -3.185 -2.634 1.00 1.01 H new ATOM 0 HE2 MET A 21 6.660 -3.862 -1.073 1.00 1.01 H new ATOM 0 HE3 MET A 21 7.378 -4.923 -2.308 1.00 1.01 H new ATOM 299 N ARG A 22 2.522 -8.092 0.168 1.00 0.37 N ATOM 300 CA ARG A 22 1.134 -8.083 0.713 1.00 0.43 C ATOM 301 C ARG A 22 0.667 -6.640 0.904 1.00 0.37 C ATOM 302 O ARG A 22 1.402 -5.705 0.655 1.00 0.38 O ATOM 303 CB ARG A 22 1.116 -8.804 2.064 1.00 0.54 C ATOM 304 CG ARG A 22 1.552 -7.837 3.170 1.00 0.63 C ATOM 305 CD ARG A 22 2.380 -8.586 4.217 1.00 0.88 C ATOM 306 NE ARG A 22 3.812 -8.620 3.795 1.00 0.84 N ATOM 307 CZ ARG A 22 4.706 -9.191 4.566 1.00 0.99 C ATOM 308 NH1 ARG A 22 4.805 -8.834 5.822 1.00 1.62 N ATOM 309 NH2 ARG A 22 5.499 -10.117 4.079 1.00 1.69 N ATOM 0 H ARG A 22 3.263 -8.040 0.867 1.00 0.37 H new ATOM 0 HA ARG A 22 0.467 -8.591 0.016 1.00 0.43 H new ATOM 0 HB2 ARG A 22 0.115 -9.183 2.272 1.00 0.54 H new ATOM 0 HB3 ARG A 22 1.783 -9.665 2.037 1.00 0.54 H new ATOM 0 HG2 ARG A 22 2.138 -7.023 2.744 1.00 0.63 H new ATOM 0 HG3 ARG A 22 0.677 -7.388 3.639 1.00 0.63 H new ATOM 0 HD2 ARG A 22 2.288 -8.096 5.186 1.00 0.88 H new ATOM 0 HD3 ARG A 22 2.002 -9.601 4.336 1.00 0.88 H new ATOM 0 HE ARG A 22 4.094 -8.200 2.909 1.00 0.84 H new ATOM 0 HH11 ARG A 22 4.188 -8.114 6.198 1.00 1.62 H new ATOM 0 HH12 ARG A 22 5.499 -9.276 6.425 1.00 1.62 H new ATOM 0 HH21 ARG A 22 5.420 -10.393 3.100 1.00 1.69 H new ATOM 0 HH22 ARG A 22 6.194 -10.561 4.679 1.00 1.69 H new ATOM 323 N GLN A 23 -0.547 -6.455 1.352 1.00 0.43 N ATOM 324 CA GLN A 23 -1.057 -5.073 1.569 1.00 0.39 C ATOM 325 C GLN A 23 -0.850 -4.685 3.033 1.00 0.39 C ATOM 326 O GLN A 23 -0.958 -5.505 3.922 1.00 0.48 O ATOM 327 CB GLN A 23 -2.551 -5.012 1.239 1.00 0.42 C ATOM 328 CG GLN A 23 -2.900 -3.628 0.685 1.00 0.48 C ATOM 329 CD GLN A 23 -4.354 -3.293 1.022 1.00 0.59 C ATOM 330 OE1 GLN A 23 -5.141 -2.998 0.144 1.00 0.85 O ATOM 331 NE2 GLN A 23 -4.748 -3.324 2.266 1.00 0.85 N ATOM 0 H GLN A 23 -1.205 -7.201 1.576 1.00 0.43 H new ATOM 0 HA GLN A 23 -0.516 -4.384 0.921 1.00 0.39 H new ATOM 0 HB2 GLN A 23 -2.804 -5.781 0.509 1.00 0.42 H new ATOM 0 HB3 GLN A 23 -3.140 -5.216 2.134 1.00 0.42 H new ATOM 0 HG2 GLN A 23 -2.235 -2.876 1.110 1.00 0.48 H new ATOM 0 HG3 GLN A 23 -2.753 -3.609 -0.395 1.00 0.48 H new ATOM 0 HE21 GLN A 23 -4.089 -3.571 3.004 1.00 0.85 H new ATOM 0 HE22 GLN A 23 -5.715 -3.101 2.500 1.00 0.85 H new ATOM 340 N ILE A 24 -0.554 -3.441 3.286 1.00 0.37 N ATOM 341 CA ILE A 24 -0.341 -2.991 4.689 1.00 0.41 C ATOM 342 C ILE A 24 -0.930 -1.588 4.865 1.00 0.41 C ATOM 343 O ILE A 24 -0.290 -0.690 5.377 1.00 0.53 O ATOM 344 CB ILE A 24 1.160 -2.959 4.993 1.00 0.46 C ATOM 345 CG1 ILE A 24 1.900 -2.251 3.857 1.00 0.43 C ATOM 346 CG2 ILE A 24 1.692 -4.387 5.126 1.00 0.56 C ATOM 347 CD1 ILE A 24 2.633 -1.032 4.414 1.00 0.50 C ATOM 0 H ILE A 24 -0.450 -2.714 2.578 1.00 0.37 H new ATOM 0 HA ILE A 24 -0.833 -3.682 5.374 1.00 0.41 H new ATOM 0 HB ILE A 24 1.322 -2.421 5.927 1.00 0.46 H new ATOM 0 HG12 ILE A 24 2.609 -2.933 3.389 1.00 0.43 H new ATOM 0 HG13 ILE A 24 1.195 -1.944 3.084 1.00 0.43 H new ATOM 0 HG21 ILE A 24 2.760 -4.359 5.342 1.00 0.56 H new ATOM 0 HG22 ILE A 24 1.171 -4.895 5.937 1.00 0.56 H new ATOM 0 HG23 ILE A 24 1.525 -4.926 4.193 1.00 0.56 H new ATOM 0 HD11 ILE A 24 3.162 -0.525 3.607 1.00 0.50 H new ATOM 0 HD12 ILE A 24 1.913 -0.348 4.862 1.00 0.50 H new ATOM 0 HD13 ILE A 24 3.349 -1.352 5.171 1.00 0.50 H new ATOM 359 N GLY A 25 -2.148 -1.390 4.440 1.00 0.40 N ATOM 360 CA GLY A 25 -2.779 -0.047 4.582 1.00 0.42 C ATOM 361 C GLY A 25 -3.251 0.439 3.214 1.00 0.34 C ATOM 362 O GLY A 25 -3.187 -0.278 2.237 1.00 0.35 O ATOM 0 H GLY A 25 -2.734 -2.100 4.001 1.00 0.40 H new ATOM 0 HA2 GLY A 25 -3.621 -0.100 5.272 1.00 0.42 H new ATOM 0 HA3 GLY A 25 -2.065 0.660 5.005 1.00 0.42 H new ATOM 366 N THR A 26 -3.728 1.650 3.136 1.00 0.36 N ATOM 367 CA THR A 26 -4.206 2.174 1.831 1.00 0.38 C ATOM 368 C THR A 26 -3.640 3.578 1.607 1.00 0.38 C ATOM 369 O THR A 26 -3.122 4.198 2.517 1.00 0.49 O ATOM 370 CB THR A 26 -5.734 2.222 1.843 1.00 0.49 C ATOM 371 OG1 THR A 26 -6.180 2.773 3.079 1.00 0.57 O ATOM 372 CG2 THR A 26 -6.285 0.804 1.686 1.00 0.64 C ATOM 0 H THR A 26 -3.807 2.297 3.920 1.00 0.36 H new ATOM 0 HA THR A 26 -3.870 1.524 1.023 1.00 0.38 H new ATOM 0 HB THR A 26 -6.088 2.843 1.021 1.00 0.49 H new ATOM 0 HG1 THR A 26 -7.159 2.806 3.088 1.00 0.57 H new ATOM 0 HG21 THR A 26 -7.375 0.834 1.694 1.00 0.64 H new ATOM 0 HG22 THR A 26 -5.941 0.382 0.742 1.00 0.64 H new ATOM 0 HG23 THR A 26 -5.933 0.184 2.510 1.00 0.64 H new ATOM 380 N CYS A 27 -3.724 4.080 0.404 1.00 0.40 N ATOM 381 CA CYS A 27 -3.185 5.438 0.121 1.00 0.47 C ATOM 382 C CYS A 27 -4.203 6.243 -0.688 1.00 0.51 C ATOM 383 O CYS A 27 -4.805 5.743 -1.625 1.00 0.52 O ATOM 384 CB CYS A 27 -1.891 5.313 -0.688 1.00 0.54 C ATOM 385 SG CYS A 27 -0.622 4.500 0.314 1.00 0.49 S ATOM 0 H CYS A 27 -4.144 3.606 -0.395 1.00 0.40 H new ATOM 0 HA CYS A 27 -2.986 5.947 1.064 1.00 0.47 H new ATOM 0 HB2 CYS A 27 -2.073 4.740 -1.597 1.00 0.54 H new ATOM 0 HB3 CYS A 27 -1.547 6.300 -0.997 1.00 0.54 H new ATOM 390 N PHE A 28 -4.388 7.490 -0.336 1.00 0.59 N ATOM 391 CA PHE A 28 -5.351 8.360 -1.072 1.00 0.67 C ATOM 392 C PHE A 28 -6.739 7.721 -1.078 1.00 0.69 C ATOM 393 O PHE A 28 -7.458 7.797 -2.052 1.00 0.74 O ATOM 394 CB PHE A 28 -4.875 8.548 -2.514 1.00 0.65 C ATOM 395 CG PHE A 28 -3.398 8.864 -2.519 1.00 0.61 C ATOM 396 CD1 PHE A 28 -2.938 10.064 -1.962 1.00 0.80 C ATOM 397 CD2 PHE A 28 -2.491 7.958 -3.080 1.00 0.60 C ATOM 398 CE1 PHE A 28 -1.569 10.356 -1.965 1.00 0.89 C ATOM 399 CE2 PHE A 28 -1.123 8.250 -3.084 1.00 0.66 C ATOM 400 CZ PHE A 28 -0.661 9.449 -2.527 1.00 0.77 C ATOM 0 H PHE A 28 -3.907 7.946 0.439 1.00 0.59 H new ATOM 0 HA PHE A 28 -5.404 9.328 -0.573 1.00 0.67 H new ATOM 0 HB2 PHE A 28 -5.066 7.644 -3.092 1.00 0.65 H new ATOM 0 HB3 PHE A 28 -5.432 9.355 -2.990 1.00 0.65 H new ATOM 0 HD1 PHE A 28 -3.639 10.763 -1.531 1.00 0.80 H new ATOM 0 HD2 PHE A 28 -2.847 7.033 -3.510 1.00 0.60 H new ATOM 0 HE1 PHE A 28 -1.213 11.280 -1.534 1.00 0.89 H new ATOM 0 HE2 PHE A 28 -0.423 7.551 -3.517 1.00 0.66 H new ATOM 0 HZ PHE A 28 0.395 9.674 -2.531 1.00 0.77 H new ATOM 410 N GLY A 29 -7.124 7.093 -0.003 1.00 0.72 N ATOM 411 CA GLY A 29 -8.468 6.454 0.036 1.00 0.77 C ATOM 412 C GLY A 29 -8.328 4.983 -0.344 1.00 0.73 C ATOM 413 O GLY A 29 -7.469 4.286 0.158 1.00 0.72 O ATOM 0 H GLY A 29 -6.569 6.995 0.847 1.00 0.72 H new ATOM 0 HA2 GLY A 29 -8.900 6.546 1.032 1.00 0.77 H new ATOM 0 HA3 GLY A 29 -9.145 6.958 -0.653 1.00 0.77 H new ATOM 417 N ARG A 30 -9.166 4.500 -1.223 1.00 0.76 N ATOM 418 CA ARG A 30 -9.075 3.069 -1.625 1.00 0.78 C ATOM 419 C ARG A 30 -8.478 2.858 -3.044 1.00 0.73 C ATOM 420 O ARG A 30 -8.395 1.723 -3.468 1.00 0.76 O ATOM 421 CB ARG A 30 -10.474 2.453 -1.592 1.00 0.91 C ATOM 422 CG ARG A 30 -10.876 2.158 -0.143 1.00 0.94 C ATOM 423 CD ARG A 30 -9.930 1.114 0.459 1.00 0.79 C ATOM 424 NE ARG A 30 -9.629 0.065 -0.553 1.00 0.81 N ATOM 425 CZ ARG A 30 -10.245 -1.086 -0.501 1.00 1.13 C ATOM 426 NH1 ARG A 30 -11.444 -1.205 -1.010 1.00 1.57 N ATOM 427 NH2 ARG A 30 -9.664 -2.112 0.068 1.00 1.50 N ATOM 0 H ARG A 30 -9.907 5.034 -1.678 1.00 0.76 H new ATOM 0 HA ARG A 30 -8.401 2.588 -0.917 1.00 0.78 H new ATOM 0 HB2 ARG A 30 -11.193 3.135 -2.047 1.00 0.91 H new ATOM 0 HB3 ARG A 30 -10.491 1.534 -2.178 1.00 0.91 H new ATOM 0 HG2 ARG A 30 -10.843 3.074 0.446 1.00 0.94 H new ATOM 0 HG3 ARG A 30 -11.903 1.794 -0.108 1.00 0.94 H new ATOM 0 HD2 ARG A 30 -9.007 1.592 0.787 1.00 0.79 H new ATOM 0 HD3 ARG A 30 -10.385 0.662 1.340 1.00 0.79 H new ATOM 0 HE ARG A 30 -8.943 0.244 -1.286 1.00 0.81 H new ATOM 0 HH11 ARG A 30 -11.895 -0.401 -1.446 1.00 1.57 H new ATOM 0 HH12 ARG A 30 -11.928 -2.102 -0.971 1.00 1.57 H new ATOM 0 HH21 ARG A 30 -8.732 -2.012 0.470 1.00 1.50 H new ATOM 0 HH22 ARG A 30 -10.144 -3.011 0.109 1.00 1.50 H new ATOM 441 N PRO A 31 -8.069 3.899 -3.758 1.00 0.71 N ATOM 442 CA PRO A 31 -7.498 3.710 -5.105 1.00 0.70 C ATOM 443 C PRO A 31 -6.077 3.159 -4.994 1.00 0.58 C ATOM 444 O PRO A 31 -5.737 2.165 -5.607 1.00 0.63 O ATOM 445 CB PRO A 31 -7.504 5.111 -5.717 1.00 0.73 C ATOM 446 CG PRO A 31 -7.548 6.098 -4.533 1.00 0.74 C ATOM 447 CD PRO A 31 -8.116 5.317 -3.335 1.00 0.76 C ATOM 0 HA PRO A 31 -8.058 3.000 -5.713 1.00 0.70 H new ATOM 0 HB2 PRO A 31 -6.615 5.273 -6.326 1.00 0.73 H new ATOM 0 HB3 PRO A 31 -8.367 5.247 -6.369 1.00 0.73 H new ATOM 0 HG2 PRO A 31 -6.552 6.481 -4.310 1.00 0.74 H new ATOM 0 HG3 PRO A 31 -8.175 6.958 -4.768 1.00 0.74 H new ATOM 0 HD2 PRO A 31 -7.522 5.483 -2.436 1.00 0.76 H new ATOM 0 HD3 PRO A 31 -9.135 5.629 -3.106 1.00 0.76 H new ATOM 455 N VAL A 32 -5.246 3.778 -4.205 1.00 0.49 N ATOM 456 CA VAL A 32 -3.863 3.268 -4.050 1.00 0.40 C ATOM 457 C VAL A 32 -3.795 2.476 -2.749 1.00 0.33 C ATOM 458 O VAL A 32 -4.521 2.750 -1.815 1.00 0.42 O ATOM 459 CB VAL A 32 -2.889 4.445 -4.009 1.00 0.43 C ATOM 460 CG1 VAL A 32 -1.452 3.929 -4.092 1.00 0.49 C ATOM 461 CG2 VAL A 32 -3.164 5.367 -5.200 1.00 0.54 C ATOM 0 H VAL A 32 -5.467 4.613 -3.663 1.00 0.49 H new ATOM 0 HA VAL A 32 -3.592 2.626 -4.888 1.00 0.40 H new ATOM 0 HB VAL A 32 -3.022 4.994 -3.077 1.00 0.43 H new ATOM 0 HG11 VAL A 32 -0.761 4.771 -4.062 1.00 0.49 H new ATOM 0 HG12 VAL A 32 -1.254 3.267 -3.249 1.00 0.49 H new ATOM 0 HG13 VAL A 32 -1.316 3.380 -5.024 1.00 0.49 H new ATOM 0 HG21 VAL A 32 -2.472 6.209 -5.176 1.00 0.54 H new ATOM 0 HG22 VAL A 32 -3.029 4.812 -6.128 1.00 0.54 H new ATOM 0 HG23 VAL A 32 -4.188 5.737 -5.145 1.00 0.54 H new ATOM 471 N LYS A 33 -2.952 1.489 -2.675 1.00 0.28 N ATOM 472 CA LYS A 33 -2.874 0.688 -1.428 1.00 0.32 C ATOM 473 C LYS A 33 -1.429 0.620 -0.950 1.00 0.29 C ATOM 474 O LYS A 33 -0.505 0.888 -1.689 1.00 0.32 O ATOM 475 CB LYS A 33 -3.385 -0.728 -1.698 1.00 0.38 C ATOM 476 CG LYS A 33 -4.904 -0.693 -1.879 1.00 0.42 C ATOM 477 CD LYS A 33 -5.326 -1.778 -2.873 1.00 0.52 C ATOM 478 CE LYS A 33 -6.064 -1.132 -4.047 1.00 0.62 C ATOM 479 NZ LYS A 33 -5.096 -0.379 -4.893 1.00 0.60 N ATOM 0 H LYS A 33 -2.317 1.203 -3.420 1.00 0.28 H new ATOM 0 HA LYS A 33 -3.488 1.159 -0.660 1.00 0.32 H new ATOM 0 HB2 LYS A 33 -2.910 -1.134 -2.591 1.00 0.38 H new ATOM 0 HB3 LYS A 33 -3.121 -1.386 -0.870 1.00 0.38 H new ATOM 0 HG2 LYS A 33 -5.399 -0.851 -0.921 1.00 0.42 H new ATOM 0 HG3 LYS A 33 -5.215 0.287 -2.241 1.00 0.42 H new ATOM 0 HD2 LYS A 33 -4.450 -2.318 -3.233 1.00 0.52 H new ATOM 0 HD3 LYS A 33 -5.970 -2.507 -2.381 1.00 0.52 H new ATOM 0 HE2 LYS A 33 -6.563 -1.897 -4.641 1.00 0.62 H new ATOM 0 HE3 LYS A 33 -6.839 -0.460 -3.677 1.00 0.62 H new ATOM 0 HZ1 LYS A 33 -5.540 0.499 -5.231 1.00 0.60 H new ATOM 0 HZ2 LYS A 33 -4.252 -0.146 -4.332 1.00 0.60 H new ATOM 0 HZ3 LYS A 33 -4.819 -0.963 -5.708 1.00 0.60 H new ATOM 493 N CYS A 34 -1.229 0.251 0.280 1.00 0.32 N ATOM 494 CA CYS A 34 0.152 0.148 0.811 1.00 0.31 C ATOM 495 C CYS A 34 0.633 -1.285 0.618 1.00 0.29 C ATOM 496 O CYS A 34 -0.057 -2.220 0.960 1.00 0.42 O ATOM 497 CB CYS A 34 0.152 0.489 2.299 1.00 0.40 C ATOM 498 SG CYS A 34 0.103 2.285 2.501 1.00 0.48 S ATOM 0 H CYS A 34 -1.967 0.015 0.943 1.00 0.32 H new ATOM 0 HA CYS A 34 0.810 0.841 0.287 1.00 0.31 H new ATOM 0 HB2 CYS A 34 -0.709 0.033 2.788 1.00 0.40 H new ATOM 0 HB3 CYS A 34 1.043 0.082 2.777 1.00 0.40 H new ATOM 503 N CYS A 35 1.795 -1.475 0.068 1.00 0.26 N ATOM 504 CA CYS A 35 2.280 -2.864 -0.141 1.00 0.31 C ATOM 505 C CYS A 35 3.651 -3.037 0.509 1.00 0.30 C ATOM 506 O CYS A 35 4.482 -2.150 0.476 1.00 0.38 O ATOM 507 CB CYS A 35 2.383 -3.143 -1.641 1.00 0.39 C ATOM 508 SG CYS A 35 0.818 -2.707 -2.444 1.00 0.41 S ATOM 0 H CYS A 35 2.426 -0.737 -0.244 1.00 0.26 H new ATOM 0 HA CYS A 35 1.580 -3.565 0.314 1.00 0.31 H new ATOM 0 HB2 CYS A 35 3.200 -2.566 -2.074 1.00 0.39 H new ATOM 0 HB3 CYS A 35 2.611 -4.195 -1.811 1.00 0.39 H new ATOM 513 N ARG A 36 3.894 -4.176 1.099 1.00 0.29 N ATOM 514 CA ARG A 36 5.211 -4.419 1.749 1.00 0.31 C ATOM 515 C ARG A 36 5.634 -5.863 1.487 1.00 0.35 C ATOM 516 O ARG A 36 4.850 -6.784 1.619 1.00 0.41 O ATOM 517 CB ARG A 36 5.095 -4.195 3.257 1.00 0.35 C ATOM 518 CG ARG A 36 5.732 -2.854 3.627 1.00 0.57 C ATOM 519 CD ARG A 36 5.875 -2.758 5.149 1.00 0.60 C ATOM 520 NE ARG A 36 6.896 -3.739 5.616 1.00 0.55 N ATOM 521 CZ ARG A 36 7.274 -3.744 6.867 1.00 0.94 C ATOM 522 NH1 ARG A 36 7.822 -2.673 7.388 1.00 1.29 N ATOM 523 NH2 ARG A 36 7.106 -4.821 7.594 1.00 1.21 N ATOM 0 H ARG A 36 3.233 -4.951 1.158 1.00 0.29 H new ATOM 0 HA ARG A 36 5.951 -3.731 1.340 1.00 0.31 H new ATOM 0 HB2 ARG A 36 4.047 -4.206 3.557 1.00 0.35 H new ATOM 0 HB3 ARG A 36 5.589 -5.004 3.794 1.00 0.35 H new ATOM 0 HG2 ARG A 36 6.709 -2.760 3.153 1.00 0.57 H new ATOM 0 HG3 ARG A 36 5.118 -2.033 3.256 1.00 0.57 H new ATOM 0 HD2 ARG A 36 6.169 -1.748 5.434 1.00 0.60 H new ATOM 0 HD3 ARG A 36 4.917 -2.959 5.628 1.00 0.60 H new ATOM 0 HE ARG A 36 7.300 -4.407 4.959 1.00 0.55 H new ATOM 0 HH11 ARG A 36 7.953 -1.838 6.817 1.00 1.29 H new ATOM 0 HH12 ARG A 36 8.118 -2.675 8.364 1.00 1.29 H new ATOM 0 HH21 ARG A 36 6.681 -5.652 7.183 1.00 1.21 H new ATOM 0 HH22 ARG A 36 7.400 -4.828 8.571 1.00 1.21 H new ATOM 537 N SER A 37 6.864 -6.071 1.116 1.00 0.46 N ATOM 538 CA SER A 37 7.337 -7.453 0.847 1.00 0.61 C ATOM 539 C SER A 37 7.681 -8.143 2.169 1.00 0.61 C ATOM 540 O SER A 37 7.631 -9.353 2.278 1.00 0.88 O ATOM 541 CB SER A 37 8.582 -7.391 -0.035 1.00 0.75 C ATOM 542 OG SER A 37 8.781 -6.048 -0.462 1.00 0.84 O ATOM 0 H SER A 37 7.564 -5.340 0.987 1.00 0.46 H new ATOM 0 HA SER A 37 6.554 -8.017 0.340 1.00 0.61 H new ATOM 0 HB2 SER A 37 9.453 -7.743 0.518 1.00 0.75 H new ATOM 0 HB3 SER A 37 8.465 -8.047 -0.898 1.00 0.75 H new ATOM 0 HG SER A 37 9.580 -6.000 -1.028 1.00 0.84 H new ATOM 548 N TRP A 38 8.027 -7.385 3.173 1.00 0.46 N ATOM 549 CA TRP A 38 8.372 -7.993 4.485 1.00 0.57 C ATOM 550 C TRP A 38 7.461 -7.402 5.556 1.00 0.61 C ATOM 551 O TRP A 38 6.646 -6.565 5.210 1.00 0.56 O ATOM 552 CB TRP A 38 9.837 -7.695 4.825 1.00 0.63 C ATOM 553 CG TRP A 38 10.015 -6.237 5.117 1.00 0.58 C ATOM 554 CD1 TRP A 38 10.099 -5.701 6.355 1.00 0.77 C ATOM 555 CD2 TRP A 38 10.145 -5.126 4.182 1.00 0.62 C ATOM 556 NE1 TRP A 38 10.268 -4.334 6.241 1.00 0.87 N ATOM 557 CE2 TRP A 38 10.302 -3.931 4.922 1.00 0.80 C ATOM 558 CE3 TRP A 38 10.140 -5.040 2.779 1.00 0.73 C ATOM 559 CZ2 TRP A 38 10.448 -2.694 4.292 1.00 1.00 C ATOM 560 CZ3 TRP A 38 10.287 -3.798 2.141 1.00 0.95 C ATOM 561 CH2 TRP A 38 10.440 -2.627 2.897 1.00 1.06 C ATOM 562 OXT TRP A 38 7.589 -7.795 6.702 1.00 0.85 O ATOM 0 H TRP A 38 8.085 -6.367 3.139 1.00 0.46 H new ATOM 0 HA TRP A 38 8.234 -9.073 4.440 1.00 0.57 H new ATOM 0 HB2 TRP A 38 10.145 -8.286 5.687 1.00 0.63 H new ATOM 0 HB3 TRP A 38 10.478 -7.987 3.993 1.00 0.63 H new ATOM 0 HD1 TRP A 38 10.043 -6.251 7.283 1.00 0.77 H new ATOM 0 HE1 TRP A 38 10.357 -3.700 7.035 1.00 0.87 H new ATOM 0 HE3 TRP A 38 10.022 -5.936 2.187 1.00 0.73 H new ATOM 0 HZ2 TRP A 38 10.566 -1.795 4.879 1.00 1.00 H new ATOM 0 HZ3 TRP A 38 10.282 -3.744 1.062 1.00 0.95 H new ATOM 0 HH2 TRP A 38 10.552 -1.674 2.401 1.00 1.06 H new